2-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol

C9H14F3NS — CID 103073355

IUPAC2-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(CC(F)(F)F)C1CC1
InChIInChI=1S/C9H14F3NS/c1-7(5-14)4-13(8-2-3-8)6-9(10,11)12/h8,14H,1-6H2
InChIKeyXHRPYRCPDDTPHG-UHFFFAOYSA-N
MW225.28 g/mol
LogP2.50
Rot. Bonds5

About 2-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol

2-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol (PubChem CID 103073355) has the molecular formula C9H14F3NS and a molecular weight of 225.28 g/mol. Its IUPAC name is 2-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol
PubChem CID103073355
Molecular FormulaC9H14F3NS
Molecular Weight225.28 g/mol
Exact Mass225.08
IUPAC Name2-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(CC(F)(F)F)C1CC1
InChIInChI=1S/C9H14F3NS/c1-7(5-14)4-13(8-2-3-8)6-9(10,11)12/h8,14H,1-6H2
InChIKeyXHRPYRCPDDTPHG-UHFFFAOYSA-N
XLogP2.50
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.28
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol (CID 103073355) is 2-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol is C=C(CS)CN(CC(F)(F)F)C1CC1.
What is the InChIKey of 2-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol?
The InChIKey is XHRPYRCPDDTPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NS/c1-7(5-14)4-13(8-2-3-8)6-9(10,11)12/h8,14H,1-6H2.
What are the key properties of 2-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol?
2-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol has a molecular weight of 225.28 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).